N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide

C31H34N8O6 — CID 91428251

IUPACN-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
SMILESCNCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)N[C@H](/C=N\NC(N)=O)CC(C)=O)c2ccccc21
InChIInChI=1S/C31H34N8O6/c1-19(40)14-21(15-34-37-31(32)45)35-27(41)18-39-26-13-6-5-12-25(26)38(28(42)16-33-2)17-24(30(39)44)36-29(43)23-11-7-9-20-8-3-4-10-22(20)23/h3-13,15,21,24,33H,14,16-18H2,1-2H3,(H,35,41)(H,36,43)(H3,32,37,45)/b34-15-/t21-,24-/m0/s1
InChIKeyXOJNXKOCZIEVOX-GSUATGMSSA-N
MW614.66 g/mol
LogP0.66
Rot. Bonds11

About N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide

N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide (PubChem CID 91428251) has the molecular formula C31H34N8O6 and a molecular weight of 614.66 g/mol. Its IUPAC name is N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
PubChem CID91428251
Molecular FormulaC31H34N8O6
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC NameN-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
SMILESCNCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)N[C@H](/C=N\NC(N)=O)CC(C)=O)c2ccccc21
InChIInChI=1S/C31H34N8O6/c1-19(40)14-21(15-34-37-31(32)45)35-27(41)18-39-26-13-6-5-12-25(26)38(28(42)16-33-2)17-24(30(39)44)36-29(43)23-11-7-9-20-8-3-4-10-22(20)23/h3-13,15,21,24,33H,14,16-18H2,1-2H3,(H,35,41)(H,36,43)(H3,32,37,45)/b34-15-/t21-,24-/m0/s1
InChIKeyXOJNXKOCZIEVOX-GSUATGMSSA-N
XLogP0.66
TPSA195.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide with MolForge

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Related Compounds

3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465865
N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
CID 59947169
2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 158603094
benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 59947210
3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465663
N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-5-(hydroxymethyl)-3-methoxypyrazine-2-carboxamide
CID 58356993
N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
CID 59947706
2-chloro-N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methoxypyridine-4-carboxamide
CID 59960939
N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide
CID 59960917
(3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 59120951
(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947680
(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902590

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide (CID 91428251) is N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide is CNCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)N[C@H](/C=N\NC(N)=O)CC(C)=O)c2ccccc21.
What is the InChIKey of N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?
The InChIKey is XOJNXKOCZIEVOX-GSUATGMSSA-N. The full InChI is InChI=1S/C31H34N8O6/c1-19(40)14-21(15-34-37-31(32)45)35-27(41)18-39-26-13-6-5-12-25(26)38(28(42)16-33-2)17-24(30(39)44)36-29(43)23-11-7-9-20-8-3-4-10-22(20)23/h3-13,15,21,24,33H,14,16-18H2,1-2H3,(H,35,41)(H,36,43)(H3,32,37,45)/b34-15-/t21-,24-/m0/s1.
What are the key properties of N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?
N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide has a molecular weight of 614.66 g/mol, XLogP of 0.66, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 91428251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).